126216-13-5

Basic information

• Product Name: 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone
• Synonyms: 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone
• CAS NO: 126216-13-5
• Molecular Formula: C₁₁H₁₂BrNO₅S
• Molecular Weight: 350.19
• Mol File: 126216-13-5.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 591.4°C at 760 mmHg
• Flash Point: 311.4°C
• Appearance: /
• Density: 1.81g/cm³
• Vapor Pressure: 7.87E-15mmHg at 25°C
• Refractive Index: 1.692
• PKA: 3.20±0.10(Predicted)
• CAS DataBase Reference: 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone(CAS DataBase Reference)
• NIST Chemistry Reference: 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone(126216-13-5)
• EPA Substance Registry System: 2-bromo-5-(N-acetylcystein-S-yl)hydroquinone(126216-13-5)

Safety Data

• Hazardous Substances Data: 126216-13-5(Hazardous Substances Data)

Usage

InChI:InChI=1/C11H12BrNO5S/c1-5(14)13-7(11(17)18)4-19-10-3-8(15)6(12)2-9(10)16/h2-3,7,15-16H,4H2,1H3,(H,13,14)(H,17,18)/t7-/m0/s1

Upstream product

• 583-69-7 2-bromobenzene-1,4-diol 
• 616-91-1 N-acetylcystein 
• 3958-82-5 2-bromo-1,4-benzoquinone 

Relevant articles and documents

Synthesis of Mercapturic Acid Derivatives of Putative Toxic Metabolites of Bromobenzene

The synthesis and characterization of nine isomerically defined S-arylmercapturic acids of interest in connection with the metabolism of the model hepatotoxin bromobenzene is described.Included are three S-(bromophenyl)-, two S-(bromohydroxyphenyl)-, and three S-(bromodihydroxyphenyl)mercapturic acids of defined substitution pattern.In addition, several related compounds with two or no bromine atoms are described.These syntheses depend on two basic methods, 1,4-addition of various arene thiols to acetamidoacrylic acid or the 1,4-addition of N-acetyl-L-cysteine to various benzoquinone derivatives.In addition, we describe a method for efficient conversion of the mercapturic acids to thioanisole derivatives, regioisomers of which can be separed and detected at low levels by capillary gas-liquid chromatography.